1-[(2-fluorophenyl)methyl]-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

• ChemBase ID: 270611
• Molecular Formular: C14H11FN2O
• Molecular Mass: 242.2483432
• Monoisotopic Mass: 242.0855412
• SMILES: n1(c2c(=O)[nH]ccc2cc1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1ccc2c1c(=O)[nH]cc2
• InChI: InChI=1S/C14H11FN2O/c15-12-4-2-1-3-11(12)9-17-8-6-10-5-7-16-14(18)13(10)17/h1-8H,9H2,(H,16,18)
• InChIKey: ZIJSPBXTNIJWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-6H-pyrrolo[2,3-c]pyridin-7-one
• Synonyms: 1-[(2-fluorophenyl)methyl]-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

Database IDs

• MDL Number: MFCD17480435
• PubChem SID: 164326521
• PubChem CID: 50989421

CALCULATED PROPERTIES

• Acid pKa: 12.567633
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.414966
• LogD (pH = 7.4): 2.4149635
• Log P: 2.414966
• Molar Refractivity: 67.7978 cm^3
• Polarizability: 24.678791 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%